3-(2-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 372043
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(noc1CN1CC(C(=O)c2c(OC)cccc2)CCC1)c1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-27-19-12-6-5-11-18(19)21(26)17-10-7-13-25(14-17)15-20-23-22(24-28-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: IVUCOLULUPEEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(2-methoxybenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (2-methoxyphenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.023663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7262177
• LogD (pH = 7.4): 3.8184395
• Log P: 3.8866556
• 摩尔折射率: 118.4631 cm^3
• 极化性: 41.566544 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5